Chronic kidney disease (CKD) in patients with kidney failure which is related to the remaining uremic toxins can lead to important clinical complications like serious illness and death. Protein Bound Uremic Toxins (PBUTs) are a serious group of these toxins tightly attached to plasma protein, more to serum albumin. In this study, Indole- 3-acetic acid (IAA) was chosen to study as an example of PBUTs. Considering the importance of this issue, the interaction between two laccases from Trametes versicolor (PDB code of 1KYA), Melanocarpus albomyces (PDB code of 3FU9), and Human Serum Albumin (HSA) with selected toxin was investigated. In order to have a better understanding of the types of functional groups responsible for perceived interactions, Molecular Modeling Docking (Auto Dock Vina) was utilized in this study. Assisting simulation methods, the interactions of Human Serum Albumin, mentioned toxin, and laccases were studied. Comparing results suggested a situation favorable for removing of IAA by fungal laccase from Melanocarpus albomyces (3FU9). Affinity energy ranked results revealed that this laccase and IAA have the binding affinity around -7.4 kcal.mol<sup>−1.</sup> It seems that carboxylic group of IAA is an important functional group for this interaction.

Can enzymes help your kidneys working longer? Molecular docking study of biocompatible enzymes interactions for removal of protein bound uremic toxins

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.